(1R,2S,6S,9R)-6-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C13H22O6 — CID 54273297

IUPAC(1R,2S,6S,9R)-6-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCOC[C@@]12OC[C@H]3OC(C)(C)O[C@H]3[C@@H]1OC(C)(C)O2
InChIInChI=1S/C13H22O6/c1-11(2)16-8-6-15-13(7-14-5)10(9(8)17-11)18-12(3,4)19-13/h8-10H,6-7H2,1-5H3/t8-,9-,10+,13+/m1/s1
InChIKeyRLRIAKXKXXXWIV-DNJQJEMRSA-N
MW274.31 g/mol
LogP1.03
Rot. Bonds2

About (1R,2S,6S,9R)-6-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(1R,2S,6S,9R)-6-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 54273297) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is (1R,2S,6S,9R)-6-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1R,2S,6S,9R)-6-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID54273297
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name(1R,2S,6S,9R)-6-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCOC[C@@]12OC[C@H]3OC(C)(C)O[C@H]3[C@@H]1OC(C)(C)O2
InChIInChI=1S/C13H22O6/c1-11(2)16-8-6-15-13(7-14-5)10(9(8)17-11)18-12(3,4)19-13/h8-10H,6-7H2,1-5H3/t8-,9-,10+,13+/m1/s1
InChIKeyRLRIAKXKXXXWIV-DNJQJEMRSA-N
XLogP1.03
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,2S,6S,9R)-6-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,9R)-6-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1R,2S,6S,9R)-6-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 54273297) is (1R,2S,6S,9R)-6-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1R,2S,6S,9R)-6-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1R,2S,6S,9R)-6-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is COC[C@@]12OC[C@H]3OC(C)(C)O[C@H]3[C@@H]1OC(C)(C)O2.
What is the InChIKey of (1R,2S,6S,9R)-6-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is RLRIAKXKXXXWIV-DNJQJEMRSA-N. The full InChI is InChI=1S/C13H22O6/c1-11(2)16-8-6-15-13(7-14-5)10(9(8)17-11)18-12(3,4)19-13/h8-10H,6-7H2,1-5H3/t8-,9-,10+,13+/m1/s1.
What are the key properties of (1R,2S,6S,9R)-6-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1R,2S,6S,9R)-6-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 274.31 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,9R)-6-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 54273297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).